This is the first of two deliverable for the SiSc-Lab2020 project.
Authors = Miao Wang(a - e), Zhipeng Tan(f - i)
Supervisors: Jens Bröder, Dr. Daniel Wortmann, Johannes Wasmer, Prof. Dr. Stefan Blügel.
This notebook/dashboard will visualize the contents from the database of profile aiida-test3
Information on nodes in the DB: last executed on Wed Jan 27 20:24:57 2021 Total number of nodes in the database: 98411 (retrieved in 2.200373888015747 s.)
Users: - j.broeder@fz-juelich.de created 97678 nodes - tests@aiida.mail created 733 nodes
Node types: - data.structure.StructureData. created 33129 nodes - process.calculation.calcjob.CalcJobNode. created 10887 nodes - data.remote.RemoteData. created 10875 nodes - data.folder.FolderData. created 10822 nodes - data.dict.Dict. created 10631 nodes - data.fleur.fleurinp.FleurinpData. created 9844 nodes - process.calculation.calcfunction.CalcFunctionNode. created 3679 nodes - process.workflow.workchain.WorkChainNode. created 3651 nodes - data.bool.Bool. created 2321 nodes - data.int.Int. created 1479 nodes - data.float.Float. created 813 nodes - data.array.ArrayData. created 238 nodes - data.code.Code. created 37 nodes - data.list.List. created 5 nodes
| code@computer | CalaJobcount | |
|---|---|---|
| 0 | inpgen2@local_iff | 6517 |
| 1 | inpgen@local_iff | 2696 |
| 2 | fleur_serial_m4@iffslurm_oscar | 873 |
| 3 | inpgen_m4@iffslurm_oscar | 603 |
| 4 | fleur_serial@local_iff | 112 |
| 5 | inpgen_MaXR5_th1@iffslurm | 10 |
| 6 | fleur@localhost-test (Imported #3) | 10 |
| 7 | inpgen@localhost-test (Imported #3) | 10 |
| 8 | fleur@localhost-test (Imported #4) | 7 |
| 9 | inpgen@localhost-test (Imported #4) | 7 |
| 10 | fleur@localhost-test (Imported #10) | 4 |
| 11 | fleur@localhost-test (Imported #12) | 4 |
| 12 | fleur@localhost-test (Imported #11) | 4 |
| 13 | inpgen_MaXR5_AMD@iffslurm | 4 |
| 14 | inpgen@localhost-test (Imported #5) | 2 |
| 15 | fleur@localhost-test (Imported #5) | 2 |
| 16 | fleur@localhost-test (Imported #0) | 2 |
| 17 | fleur_serial@local_iff_old | 2 |
| 18 | fleur_MPI_MaXR5_th1@iffslurm | 2 |
| 19 | inpgen@local_iff_old | 2 |
| 20 | inpgen@localhost-test (Imported #10) | 1 |
| 21 | inpgen@localhost-test (Imported #0) | 1 |
| 22 | inpgen@localhost-test (Imported #1) | 1 |
| 23 | fleur@localhost-test | 1 |
| 24 | fleur@localhost-test (Imported #2) | 1 |
| 25 | fleur_MPI_MaXR5_AMD@iffslurm | 1 |
| 26 | inpgen@localhost-test (Imported #12) | 1 |
| 27 | inpgen@localhost-test (Imported #9) | 1 |
| 28 | inpgen@localhost-test (Imported #11) | 1 |
| 29 | inpgen@localhost-test (Imported #6) | 1 |
| 30 | inpgen@localhost-test (Imported #7) | 1 |
| 31 | fleur@localhost-test (Imported #8) | 1 |
| 32 | inpgen@localhost-test (Imported #8) | 1 |
| 33 | fleur@localhost-test (Imported #9) | 1 |
| 34 | fleur@localhost-test (Imported #6) | 0 |
| 35 | fleur@localhost-test (Imported #7) | 0 |
| 36 | fleur@localhost-test (Imported #1) | 0 |
| User | Group_Name | Node | type_string | |
|---|---|---|---|---|
| 0 | j.broeder@fz-juelich.de | 20200520-130520 | 44 | core.import |
| 1 | j.broeder@fz-juelich.de | 20200520-130929 | 21 | core.import |
| 2 | j.broeder@fz-juelich.de | 20200520-130940 | 20 | core.import |
| 3 | j.broeder@fz-juelich.de | 20200520-131009 | 19 | core.import |
| 4 | j.broeder@fz-juelich.de | 20200520-131155 | 193 | core.import |
| 5 | j.broeder@fz-juelich.de | 20200520-131156 | 149 | core.import |
| 6 | j.broeder@fz-juelich.de | 20200520-131156_1 | 52 | core.import |
| 7 | j.broeder@fz-juelich.de | 20200520-131156_2 | 21 | core.import |
| 8 | j.broeder@fz-juelich.de | 20200520-131157 | 21 | core.import |
| 9 | j.broeder@fz-juelich.de | 20200520-131157_1 | 26 | core.import |
| 10 | j.broeder@fz-juelich.de | 20200520-131157_2 | 26 | core.import |
| 11 | j.broeder@fz-juelich.de | 20200520-131157_3 | 47 | core.import |
| 12 | j.broeder@fz-juelich.de | 20200520-131157_4 | 47 | core.import |
| 13 | j.broeder@fz-juelich.de | 20200520-131157_5 | 2 | core.import |
| 14 | j.broeder@fz-juelich.de | Element_structures_from_ICSD | 1271 | core |
| 15 | j.broeder@fz-juelich.de | Binary_structures_from_ICSD | 30448 | core |
| 16 | j.broeder@fz-juelich.de | 20200617-123459 | 31719 | core.import |
| 17 | j.broeder@fz-juelich.de | 20200925-132400 | 47 | core.import |
| 18 | j.broeder@fz-juelich.de | delta_structures_gustav | 71 | core |
| 19 | j.broeder@fz-juelich.de | delta_parameters_gutstav_soc | 71 | core |
| 20 | j.broeder@fz-juelich.de | 20201204-094451 | 142 | core.import |
| 21 | j.broeder@fz-juelich.de | 20201204-103340 | 142 | core.import |
| 22 | j.broeder@fz-juelich.de | Full Database | 81470 | core |
Group names: sizes: Element_structures_from_ICSD | 1271 Binary_structures_from_ICSD |30448 delta_structures_gustav | 71 delta_parameters_gutstav_soc | 71 Full Database |81470
Counting 1.number of atoms and 2.number of nodes containing this atom number... This process will take some time...
0
Counting the number of all elements... This process will take some time...
0
| Si | Pt | Fe | Ga | Ti | B | Tc | Cf | S | K | ... | Os | Np | Ar | Xe | Kr | Ra | Es | Pm | He | Rn | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 2 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 3 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 4 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 33124 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 33125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 33126 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 33127 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 33128 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
33129 rows × 97 columns
0
| Node_Pk | Process_State | Exit_Message | node_type | |
|---|---|---|---|---|
| 0 | 55 | ProcessState.FINISHED | None | process.calculation.calcjob.CalcJobNode. |
| 1 | 57 | ProcessState.FINISHED | None | process.calculation.calcjob.CalcJobNode. |
| 2 | 62 | ProcessState.FINISHED | None | process.calculation.calcjob.CalcJobNode. |
| 3 | 67 | ProcessState.FINISHED | None | process.calculation.calcjob.CalcJobNode. |
| 4 | 14 | ProcessState.FINISHED | None | process.calculation.calcjob.CalcJobNode. |
| Node_Pk | Process_State | Exit_Message | node_type | |
|---|---|---|---|---|
| 0 | 56 | ProcessState.FINISHED | None | process.workflow.workchain.WorkChainNode. |
| 1 | 60 | ProcessState.FINISHED | None | process.workflow.workchain.WorkChainNode. |
| 2 | 63 | ProcessState.FINISHED | None | process.workflow.workchain.WorkChainNode. |
| 3 | 64 | ProcessState.FINISHED | Force theorem calculation failed. | process.workflow.workchain.WorkChainNode. |
| 4 | 65 | ProcessState.EXCEPTED | None | process.workflow.workchain.WorkChainNode. |
Begin looking for incoming and outgoing nodes of each node... The preprocessing is slow because we will dig the incoming and outgoing nodes of each node, please wait for a moment... Approximate running time for smaller dataset with 5000+ Nodes is about 2 min... The preprocessing took 1171.036108493805 seconds
0
| Node_Type | PK | FirstInput | FirstOutput | |
|---|---|---|---|---|
| 0 | data.fleur.fleurinp.FleurinpData. | 35 | [f1a4faa4-0167-42e1-884a-7a0b6509e631, {'name'... | [b7a2515b-8e97-4eaf-9e72-043b4df60f65, {'name'... |
| 1 | data.dict.Dict. | 36 | None | [b7a2515b-8e97-4eaf-9e72-043b4df60f65, {'name'... |
| 2 | data.fleur.fleurinp.FleurinpData. | 37 | [b7a2515b-8e97-4eaf-9e72-043b4df60f65, {'name'... | [2267bb3c-48d3-4698-8e67-e16dd4de849e, {'name'... |
| 3 | data.code.Code. | 1 | None | [58a7abc5-dd60-4d0b-89fd-989e324d4664, {'name'... |
| 4 | data.fleur.fleurinp.FleurinpData. | 169 | [7eaadf31-43aa-4ee7-b2fe-1767a703af46, {'name'... | [9f7d8059-a372-424f-9aad-9feef32f26e2, {'name'... |
| ... | ... | ... | ... | ... |
| 98406 | data.dict.Dict. | 97241 | None | [630e9f76-1059-4e20-abc6-409645f36974, {'name'... |
| 98407 | data.dict.Dict. | 97243 | [3171a436-5b6b-42c9-a4dc-aab0777ed4b2, {'name'... | None |
| 98408 | process.calculation.calcfunction.CalcFunctionN... | 97242 | [56839a08-21e5-4da3-bc17-39c87a430f9f, {'name'... | [8688598e-299e-4449-a8b7-72ce26d6f307, {'name'... |
| 98409 | process.workflow.workchain.WorkChainNode. | 97182 | [19b33c5e-2ae7-4b19-b5a6-f64f9303c4c4, {'name'... | [cab884c2-47d0-41dc-8076-ad292f551665, {'name'... |
| 98410 | process.workflow.workchain.WorkChainNode. | 97181 | [a8e1832e-af4f-438c-9323-4a77aacef3fd, {'name'... | [c7800563-54bf-4261-8493-d213df3959a0, {'name'... |
98411 rows × 4 columns
{'data.dict.Dict.': 7609, 'data.code.Code.': 37, 'data.structure.StructureData.': 32355, 'data.int.Int.': 1479, 'data.bool.Bool.': 2321, 'data.fleur.fleurinp.FleurinpData.': 193, 'data.list.List.': 5, 'data.float.Float.': 434} {'data.folder.FolderData.': 10156, 'data.remote.RemoteData.': 10545, 'data.dict.Dict.': 1557, 'data.fleur.fleurinp.FleurinpData.': 8094, 'data.structure.StructureData.': 27313, 'data.float.Float.': 339, 'data.array.ArrayData.': 238, 'process.calculation.calcjob.CalcJobNode.': 12, 'process.calculation.calcfunction.CalcFunctionNode.': 3, 'process.workflow.workchain.WorkChainNode.': 5} {'data.structure.StructureData.': 26793, 'data.dict.Dict.': 72}